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Use the total energy value and uncertainty that pymbar offers #108

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merged 1 commit into from
Apr 25, 2018
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Use the total energy value and uncertainty that pymbar offers #108

merged 1 commit into from
Apr 25, 2018

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harlor
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@harlor harlor commented Apr 25, 2018

The uncertainty calculated using the sum of the squares neglects the correlation of the free energies. It might underestimate the uncertainty.

See: choderalab/pymbar#304

@davidlmobley davidlmobley merged commit 63a0feb into MobleyLab:master Apr 25, 2018
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FWIW, alchemical-analysis is now somewhat deprecated in favor of alchemlyb, so you may also want to check what's going on in that package (which is not yet as full featured as alchemical-analysis, but much better architected and is the only place we plan on doing any significant future development).

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